MMsINC Database Search


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MMsINC code: MMs00856692

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C25H23N3O2/c1-28(2)18-14-12-17(13-15-18)26-25(29)21-16-23(20-9-5-7-11-24(20)30-3)27-22-10-6-4-8-19(21)22/h4-16H,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.44 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.31638	SlogP: 5.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0166284	Sterimol/B1: 2.55171	Sterimol/B2: 3.8682	Sterimol/B3: 4.69464
Sterimol/B4: 8.53865	Sterimol/L: 19.3425

Surface and Volume Properties
Accessible surface: 678.991	Positive charged surface: 454.458	Negative charged surface: 215.045	Volume: 392.5
Hydrophobic surface: 634.979	Hydrophilic surface: 44.012

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.