MMsINC Database Search


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MMsINC code: MMs02615768

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H23N3O/c1-29-24-14-12-22(13-15-24)23-16-26-25(27-17-23)28(18-20-8-4-2-5-9-20)19-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9017 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.82945	SlogP: 5.8918	Reactive groups: 0

Topological Properties
Globularity: 0.0554375	Sterimol/B1: 2.83737	Sterimol/B2: 3.98104	Sterimol/B3: 6.96528
Sterimol/B4: 7.31765	Sterimol/L: 17.8315

Surface and Volume Properties
Accessible surface: 677.809	Positive charged surface: 420.934	Negative charged surface: 245.804	Volume: 389.75
Hydrophobic surface: 645.68	Hydrophilic surface: 32.129

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.