MMsINC Database Search


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MMsINC code: MMs00179674

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C20H21N3O/c1-4-24-16-10-8-15(9-11-16)20-21-19-13(2)6-5-7-17(19)18-12-14(3)22-23(18)20/h5-12,20-21H,4H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.998 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.55549	SlogP: 4.63354	Reactive groups: 0

Topological Properties
Globularity: 0.0744628	Sterimol/B1: 2.46914	Sterimol/B2: 5.09274	Sterimol/B3: 5.15282
Sterimol/B4: 7.40689	Sterimol/L: 16.8829

Surface and Volume Properties
Accessible surface: 602.662	Positive charged surface: 382.991	Negative charged surface: 219.671	Volume: 321.625
Hydrophobic surface: 552.336	Hydrophilic surface: 50.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.