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ENAMINE-ZINC05703747

MMsINC code: MMs01636189

Type: Ionized
Formula: C₂₇H₃₀N₃O₂+

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C27H29N3O2/c31-26(24-14-8-3-9-15-24)28-25(20-22-10-4-1-5-11-22)27(32)30-18-16-29(17-19-30)21-23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,28,31)/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.181 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.556 g/mol	logS: -5.2172	SlogP: 2.22137	Reactive groups: 0

Topological Properties
Globularity: 0.0695149	Sterimol/B1: 2.34402	Sterimol/B2: 3.55059	Sterimol/B3: 4.51701
Sterimol/B4: 9.56604	Sterimol/L: 19.7951

Surface and Volume Properties
Accessible surface: 739.835	Positive charged surface: 473.342	Negative charged surface: 266.493	Volume: 444.125
Hydrophobic surface: 665.081	Hydrophilic surface: 74.754

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

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:

MMs01636188
ENAMINE-ZINC05703747