MMsINC Database Search


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MMsINC code: MMs00901313

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCCc1ccc(cc1)C)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C24H21N3O/c1-17-8-10-18(11-9-17)12-14-26-24(28)21-15-23(19-5-4-13-25-16-19)27-22-7-3-2-6-20(21)22/h2-11,13,15-16H,12,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.267 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.55988	SlogP: 4.57769	Reactive groups: 0

Topological Properties
Globularity: 0.0253091	Sterimol/B1: 3.56985	Sterimol/B2: 3.70011	Sterimol/B3: 6.9134
Sterimol/B4: 6.95408	Sterimol/L: 19.0533

Surface and Volume Properties
Accessible surface: 666.254	Positive charged surface: 405.699	Negative charged surface: 250.59	Volume: 371
Hydrophobic surface: 597.971	Hydrophilic surface: 68.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.