MMsINC Database Search


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MMsINC code: MMs01178114

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(N(Cc1ncccc1)CCCc1ccccc1)c1nccc2c1cccc2

InChI:

InChI=1/C25H23N3O/c29-25(24-23-14-5-4-12-21(23)15-17-27-24)28(19-22-13-6-7-16-26-22)18-8-11-20-9-2-1-3-10-20/h1-7,9-10,12-17H,8,11,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.287 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -4.8915	SlogP: 5.17137	Reactive groups: 0

Topological Properties
Globularity: 0.15238	Sterimol/B1: 3.25752	Sterimol/B2: 4.22829	Sterimol/B3: 5.25586
Sterimol/B4: 8.95289	Sterimol/L: 16.1543

Surface and Volume Properties
Accessible surface: 657.074	Positive charged surface: 413.306	Negative charged surface: 237.527	Volume: 387.625
Hydrophobic surface: 612.101	Hydrophilic surface: 44.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.