MMsINC Database Search


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MMsINC code: MMs00841124

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1)C1CC1

InChI:

InChI=1/C20H25N3O/c1-13-7-9-23(10-8-13)19-11-14(2)17-12-16(5-6-18(17)22-19)21-20(24)15-3-4-15/h5-6,11-13,15H,3-4,7-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.568 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -4.46633	SlogP: 4.12802	Reactive groups: 0

Topological Properties
Globularity: 0.025352	Sterimol/B1: 2.20058	Sterimol/B2: 2.37341	Sterimol/B3: 3.66416
Sterimol/B4: 7.45044	Sterimol/L: 19.1111

Surface and Volume Properties
Accessible surface: 605.512	Positive charged surface: 425.856	Negative charged surface: 174.985	Volume: 334.5
Hydrophobic surface: 476.808	Hydrophilic surface: 128.704

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.