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MMsINC code: MMs01393531

Type: Ionized
Formula: C₂₃H₂₉N₄O₂+

SMILES:

O=C1N(CN2CC[NH+](CC2)C(c2ccccc2)c2ccccc2)C(=O)NC1(C)C

InChI:

InChI=1/C23H28N4O2/c1-23(2)21(28)27(22(29)24-23)17-25-13-15-26(16-14-25)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9593 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -3.85044	SlogP: 1.3599	Reactive groups: 0

Topological Properties
Globularity: 0.0854829	Sterimol/B1: 3.3052	Sterimol/B2: 4.50106	Sterimol/B3: 4.94662
Sterimol/B4: 6.56735	Sterimol/L: 17.6583

Surface and Volume Properties
Accessible surface: 678.43	Positive charged surface: 451.738	Negative charged surface: 226.691	Volume: 400.375
Hydrophobic surface: 537.319	Hydrophilic surface: 141.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01393530
ENAMINE-ZINC03357228