MMsINC Database Search


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MMsINC code: MMs00979569

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O1CCN(CC1)CCCNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C20H27N3O/c1-3-8-18-16(6-1)20(17-7-2-4-9-19(17)22-18)21-10-5-11-23-12-14-24-15-13-23/h1,3,6,8H,2,4-5,7,9-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.866 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.24983	SlogP: 3.24774	Reactive groups: 0

Topological Properties
Globularity: 0.0533512	Sterimol/B1: 2.42614	Sterimol/B2: 2.83407	Sterimol/B3: 3.92617
Sterimol/B4: 9.69022	Sterimol/L: 15.8442

Surface and Volume Properties
Accessible surface: 609.319	Positive charged surface: 474.242	Negative charged surface: 130.821	Volume: 337.75
Hydrophobic surface: 561.361	Hydrophilic surface: 47.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00979570
CHEMDIV-ZINC05022729