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MMsINC code: MMs01718720

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(Nc1cc(ccc1C)C)C(NCCN(C)C)c1ccccc1

InChI:

InChI=1/C20H27N3O/c1-15-10-11-16(2)18(14-15)22-20(24)19(21-12-13-23(3)4)17-8-6-5-7-9-17/h5-11,14,19,21H,12-13H2,1-4H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.518 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.65409	SlogP: 3.22994	Reactive groups: 0

Topological Properties
Globularity: 0.077016	Sterimol/B1: 2.00363	Sterimol/B2: 3.67776	Sterimol/B3: 4.21164
Sterimol/B4: 10.7642	Sterimol/L: 16.7935

Surface and Volume Properties
Accessible surface: 637.742	Positive charged surface: 456.375	Negative charged surface: 181.367	Volume: 349.125
Hydrophobic surface: 601.312	Hydrophilic surface: 36.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01718721
ENAMINE-ZINC07003931