MMsINC Database Search


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MMsINC code: MMs01711669

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C25H23N3O2/c1-28-25(30)22-15-9-8-14-21(22)23(27-28)24(29)26-17-16-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,20H,16-17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.691 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.93163	SlogP: 3.8147	Reactive groups: 0

Topological Properties
Globularity: 0.0793957	Sterimol/B1: 2.15463	Sterimol/B2: 3.97411	Sterimol/B3: 5.10299
Sterimol/B4: 9.63514	Sterimol/L: 17.9056

Surface and Volume Properties
Accessible surface: 690.553	Positive charged surface: 426.031	Negative charged surface: 264.523	Volume: 392.625
Hydrophobic surface: 603.888	Hydrophilic surface: 86.665

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.