MMsINC Database Search


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MMsINC code: MMs02668810

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(n1cc(c2c1cccc2)\C=N\c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C21H23N3O/c1-4-23(5-2)19-12-10-18(11-13-19)22-14-17-15-24(16(3)25)21-9-7-6-8-20(17)21/h6-15H,4-5H2,1-3H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0351 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.47003	SlogP: 4.8982	Reactive groups: 0

Topological Properties
Globularity: 0.0567271	Sterimol/B1: 2.01015	Sterimol/B2: 4.12926	Sterimol/B3: 6.25997
Sterimol/B4: 6.53609	Sterimol/L: 17.1695

Surface and Volume Properties
Accessible surface: 618.869	Positive charged surface: 379.291	Negative charged surface: 233.825	Volume: 345.625
Hydrophobic surface: 497.322	Hydrophilic surface: 121.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.