MMsINC Database Search


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MMsINC code: MMs01660441

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(c1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C25H23N3O2/c1-2-17-28-25(30)21-16-10-9-15-20(21)23(27-28)24(29)26-22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,22H,2,17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.375 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.32281	SlogP: 4.2578	Reactive groups: 0

Topological Properties
Globularity: 0.159509	Sterimol/B1: 2.19465	Sterimol/B2: 4.7018	Sterimol/B3: 5.05181
Sterimol/B4: 10.775	Sterimol/L: 14.1105

Surface and Volume Properties
Accessible surface: 693.347	Positive charged surface: 404.635	Negative charged surface: 288.712	Volume: 394.75
Hydrophobic surface: 611.943	Hydrophilic surface: 81.404

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.