MMsINC Database Search


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MMsINC code: MMs02790651

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.016 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -7.29458	SlogP: 5.6977	Reactive groups: 0

Topological Properties
Globularity: 0.0304868	Sterimol/B1: 3.1991	Sterimol/B2: 3.6137	Sterimol/B3: 3.62145
Sterimol/B4: 11.2129	Sterimol/L: 18.6823

Surface and Volume Properties
Accessible surface: 688.219	Positive charged surface: 403.9	Negative charged surface: 271.815	Volume: 374.75
Hydrophobic surface: 621.085	Hydrophilic surface: 67.134

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.