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PUBCHEM-ZINC05833156

MMsINC code: MMs03406588

Type: Ionized
Formula: C₂₁H₂₉N₄O₃+

SMILES:

O(Cc1ccccc1)c1ccc(nc1)CC(NC(=O)C)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C21H28N4O3/c1-16(26)24-20(21(27)22-11-12-25(2)3)13-18-9-10-19(14-23-18)28-15-17-7-5-4-6-8-17/h4-10,14,20H,11-13,15H2,1-3H3,(H,22,27)(H,24,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8862 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -2.35897	SlogP: 0.23487	Reactive groups: 0

Topological Properties
Globularity: 0.0261785	Sterimol/B1: 2.09446	Sterimol/B2: 3.62683	Sterimol/B3: 3.75107
Sterimol/B4: 8.62096	Sterimol/L: 22.6672

Surface and Volume Properties
Accessible surface: 730.393	Positive charged surface: 530.059	Negative charged surface: 200.333	Volume: 394.875
Hydrophobic surface: 582.09	Hydrophilic surface: 148.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03406587
PUBCHEM-ZINC05833156