MMsINC Database Search


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MMsINC code: MMs00253569

Type: Neutral
Formula: C₂₀H₂₉N₃O

SMILES:

O=C(NC1CCCCC1)N\1CCCCC/C/1=N\c1ccc(cc1)C

InChI:

InChI=1/C20H29N3O/c1-16-11-13-18(14-12-16)21-19-10-6-3-7-15-23(19)20(24)22-17-8-4-2-5-9-17/h11-14,17H,2-10,15H2,1H3,(H,22,24)/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9693 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -4.38541	SlogP: 4.94332	Reactive groups: 0

Topological Properties
Globularity: 0.0780046	Sterimol/B1: 2.36171	Sterimol/B2: 2.77195	Sterimol/B3: 3.98211
Sterimol/B4: 9.57815	Sterimol/L: 15.8079

Surface and Volume Properties
Accessible surface: 598.931	Positive charged surface: 427.91	Negative charged surface: 171.021	Volume: 343.75
Hydrophobic surface: 565.791	Hydrophilic surface: 33.14

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