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MMsINC code: MMs00988264

Type: Ionized
Formula: C₂₇H₃₁N₂O+

SMILES:

O=C(NCc1ccccc1)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C27H30N2O/c30-27(28-20-24-9-5-2-6-10-24)26-13-11-25(12-14-26)21-29-17-15-23(16-18-29)19-22-7-3-1-4-8-22/h1-14,23H,15-21H2,(H,28,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3604 kcal/mol

Physical Properties
Molecular Weight: 399.558 g/mol	logS: -5.9175	SlogP: 4.18697	Reactive groups: 0

Topological Properties
Globularity: 0.0718062	Sterimol/B1: 3.16347	Sterimol/B2: 4.35793	Sterimol/B3: 5.41639
Sterimol/B4: 7.29235	Sterimol/L: 22.3115

Surface and Volume Properties
Accessible surface: 754.71	Positive charged surface: 491.293	Negative charged surface: 263.417	Volume: 427.625
Hydrophobic surface: 687.106	Hydrophilic surface: 67.604

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

MMs00988263
CHEMDIV-ZINC05073049