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MMsINC code: MMs02267473

Type: Ionized
Formula: C₂₁H₂₈N₂O₂+2

SMILES:

O(C(=O)C1[NH+](CCC1)CC([NH3+])Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H26N2O2/c22-19(14-17-8-3-1-4-9-17)15-23-13-7-12-20(23)21(24)25-16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16,22H2/p+2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.556 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.68883	SlogP: 0.89667	Reactive groups: 0

Topological Properties
Globularity: 0.0694718	Sterimol/B1: 2.55752	Sterimol/B2: 3.53524	Sterimol/B3: 5.4514
Sterimol/B4: 6.96756	Sterimol/L: 19.949

Surface and Volume Properties
Accessible surface: 661.254	Positive charged surface: 446.107	Negative charged surface: 215.147	Volume: 360.625
Hydrophobic surface: 566.695	Hydrophilic surface: 94.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs02267472
NCID-ZINC01618822