MMsINC Database Search


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MMsINC code: MMs01634692

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)C(Nc1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C20H27N3O/c1-5-23(6-2)19-13-11-17(12-14-19)21-16(4)20(24)22-18-9-7-15(3)8-10-18/h7-14,16,21H,5-6H2,1-4H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.191 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -4.56073	SlogP: 4.28032	Reactive groups: 0

Topological Properties
Globularity: 0.0562838	Sterimol/B1: 2.00218	Sterimol/B2: 2.47523	Sterimol/B3: 5.62458
Sterimol/B4: 6.57221	Sterimol/L: 19.7406

Surface and Volume Properties
Accessible surface: 642.977	Positive charged surface: 419.454	Negative charged surface: 223.523	Volume: 348.25
Hydrophobic surface: 517.073	Hydrophilic surface: 125.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.