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MMsINC code: MMs00787286

Type: Ionized
Formula: C₂₇H₃₁N₂O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C27H30N2O2/c1-2-22-13-15-25(16-14-22)31-21-26(30)28-17-19-29(20-18-28)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,27H,2,17-21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.041 kcal/mol

Physical Properties
Molecular Weight: 415.557 g/mol	logS: -6.04912	SlogP: 3.23997	Reactive groups: 0

Topological Properties
Globularity: 0.0540473	Sterimol/B1: 3.03786	Sterimol/B2: 5.33483	Sterimol/B3: 5.47669
Sterimol/B4: 6.49282	Sterimol/L: 21.0154

Surface and Volume Properties
Accessible surface: 755.87	Positive charged surface: 495.028	Negative charged surface: 260.842	Volume: 440.375
Hydrophobic surface: 679.795	Hydrophilic surface: 76.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00787285
CHEMBRIDGE-ZINC04803720