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MMsINC code: MMs01067457

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(Nc1ccccc1)NCC1CCN(C1)C(C)c1ccccc1

InChI:

InChI=1/C20H25N3O/c1-16(18-8-4-2-5-9-18)23-13-12-17(15-23)14-21-20(24)22-19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3,(H2,21,22,24)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8091 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.84813	SlogP: 3.9867	Reactive groups: 0

Topological Properties
Globularity: 0.0476328	Sterimol/B1: 2.04372	Sterimol/B2: 2.93838	Sterimol/B3: 4.88194
Sterimol/B4: 5.78313	Sterimol/L: 20.3223

Surface and Volume Properties
Accessible surface: 629.079	Positive charged surface: 416.539	Negative charged surface: 212.541	Volume: 338.625
Hydrophobic surface: 549.292	Hydrophilic surface: 79.787

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01067458
CHEMDIV-ZINC06945485