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NCID-ZINC06010188

MMsINC code: MMs02516925

Type: Ionized
Formula: C₂₇H₃₉N₃O+2

SMILES:

O=C(N(CC)CC)c1ccc(cc1)C([NH+]1CC([NH+](CC1C)CC=C)C)c1ccccc1

InChI:

InChI=1/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-12-10-9-11-13-23)24-14-16-25(17-15-24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/p+2/t21-,22+,26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.898 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.629 g/mol	logS: -4.86739	SlogP: 2.0999	Reactive groups: 0

Topological Properties
Globularity: 0.162528	Sterimol/B1: 3.09351	Sterimol/B2: 4.83287	Sterimol/B3: 5.85061
Sterimol/B4: 10.1876	Sterimol/L: 16.978

Surface and Volume Properties
Accessible surface: 767.123	Positive charged surface: 517.084	Negative charged surface: 250.039	Volume: 471
Hydrophobic surface: 601.606	Hydrophilic surface: 165.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02516924
NCID-ZINC06010188