MMsINC Database Search


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MMsINC code: MMs02255265

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O(C)c1ccc(cc1)CN(CCN1CCCCC1)c1ncccc1

InChI:

InChI=1/C20H27N3O/c1-24-19-10-8-18(9-11-19)17-23(20-7-3-4-12-21-20)16-15-22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6347 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -2.83573	SlogP: 3.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0740074	Sterimol/B1: 2.01545	Sterimol/B2: 2.80314	Sterimol/B3: 4.53124
Sterimol/B4: 11.0487	Sterimol/L: 15.7319

Surface and Volume Properties
Accessible surface: 616.83	Positive charged surface: 475.307	Negative charged surface: 141.523	Volume: 343
Hydrophobic surface: 585.803	Hydrophilic surface: 31.027

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

MMs02255266
NCID-ZINC01602379