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MMsINC code: MMs01992578

Type: Ionized
Formula: C₂₇H₂₆N₃O₂+

SMILES:

O=C(C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1c2c([nH]c1)cccc
2

InChI:

InChI=1/C27H25N3O2/c31-26(23-19-28-24-14-8-7-13-22(23)24)27(32)30-17-15-29(16-18-30)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25,28H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.063 kcal/mol

Physical Properties
Molecular Weight: 424.524 g/mol	logS: -5.60441	SlogP: 2.9628	Reactive groups: 0

Topological Properties
Globularity: 0.0915721	Sterimol/B1: 2.53362	Sterimol/B2: 3.75244	Sterimol/B3: 4.28624
Sterimol/B4: 9.24727	Sterimol/L: 19.1862

Surface and Volume Properties
Accessible surface: 724.52	Positive charged surface: 430.776	Negative charged surface: 287.922	Volume: 428.25
Hydrophobic surface: 617.216	Hydrophilic surface: 107.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01992577
IFLAB-ZINC02582302