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PUBCHEM-ZINC02867715

MMsINC code: MMs02947199

Type: Ionized
Formula: C₂₆H₃₁N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C1CCCCC1)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C26H30N4O/c1-19-7-8-24-22(17-19)23(18-25(28-24)20-9-11-27-12-10-20)26(31)30-15-13-29(14-16-30)21-5-3-2-4-6-21/h7-12,17-18,21H,2-6,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.566 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.561 g/mol	logS: -5.118	SlogP: 3.27862	Reactive groups: 0

Topological Properties
Globularity: 0.120631	Sterimol/B1: 2.37787	Sterimol/B2: 4.13774	Sterimol/B3: 5.19777
Sterimol/B4: 11.8524	Sterimol/L: 18.0985

Surface and Volume Properties
Accessible surface: 712.094	Positive charged surface: 522.313	Negative charged surface: 182.343	Volume: 429.5
Hydrophobic surface: 633.26	Hydrophilic surface: 78.834

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

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:

MMs02947198
PUBCHEM-ZINC02867715