MMsINC Database Search


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MMsINC code: MMs00586618

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H23N3O/c1-14-8-10-17(11-9-14)20-22-19-7-5-4-6-18(19)21(23-20)24-12-15(2)25-16(3)13-24/h4-11,15-16H,12-13H2,1-3H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.66 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.47857	SlogP: 4.21882	Reactive groups: 0

Topological Properties
Globularity: 0.0932986	Sterimol/B1: 3.52483	Sterimol/B2: 3.78676	Sterimol/B3: 4.57802
Sterimol/B4: 8.95908	Sterimol/L: 15.7011

Surface and Volume Properties
Accessible surface: 599.303	Positive charged surface: 379.233	Negative charged surface: 211.732	Volume: 338.875
Hydrophobic surface: 516.144	Hydrophilic surface: 83.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.