MMsINC Database Search


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MMsINC code: MMs01259348

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N(C(c1ccccc1)c1ccccc1)C)CC

InChI:

InChI=1/C25H23N3O2/c1-3-28-24(29)21-17-11-10-16-20(21)22(26-28)25(30)27(2)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-17,23H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.507 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.01505	SlogP: 4.2099	Reactive groups: 0

Topological Properties
Globularity: 0.110777	Sterimol/B1: 2.52842	Sterimol/B2: 3.5529	Sterimol/B3: 4.89612
Sterimol/B4: 10.0505	Sterimol/L: 14.8987

Surface and Volume Properties
Accessible surface: 654.075	Positive charged surface: 397.1	Negative charged surface: 256.975	Volume: 389.125
Hydrophobic surface: 577.707	Hydrophilic surface: 76.368

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.