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MMsINC code: MMs02312267

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(C(c1ccccc1)c1ccccc1)CCN1CCCN(CC1)C

InChI:

InChI=1/C21H28N2O/c1-22-13-8-14-23(16-15-22)17-18-24-21(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21H,8,13-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.62 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.41537	SlogP: 3.5256	Reactive groups: 0

Topological Properties
Globularity: 0.252149	Sterimol/B1: 2.43745	Sterimol/B2: 5.07439	Sterimol/B3: 5.55511
Sterimol/B4: 6.62717	Sterimol/L: 14.6128

Surface and Volume Properties
Accessible surface: 584.644	Positive charged surface: 431.751	Negative charged surface: 152.893	Volume: 349
Hydrophobic surface: 583.003	Hydrophilic surface: 1.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02312268
NCID-ZINC01677211