MMsINC Database Search


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MMsINC code: MMs02610446

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O(c1cc(N(CC)CC)ccc1)c1ncc(cn1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6205 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.15432	SlogP: 5.09052	Reactive groups: 0

Topological Properties
Globularity: 0.0661251	Sterimol/B1: 2.22717	Sterimol/B2: 3.18595	Sterimol/B3: 5.76244
Sterimol/B4: 6.90679	Sterimol/L: 18.722

Surface and Volume Properties
Accessible surface: 630.617	Positive charged surface: 414.664	Negative charged surface: 205.926	Volume: 346.375
Hydrophobic surface: 542.683	Hydrophilic surface: 87.934

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.