MMsINC Database Search


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MMsINC code: MMs01277703

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1c(cccc1C)CC)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.59 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.68595	SlogP: 4.82259	Reactive groups: 0

Topological Properties
Globularity: 0.175752	Sterimol/B1: 2.10663	Sterimol/B2: 4.56709	Sterimol/B3: 7.16353
Sterimol/B4: 8.41503	Sterimol/L: 16.1488

Surface and Volume Properties
Accessible surface: 657.393	Positive charged surface: 385.898	Negative charged surface: 271.495	Volume: 395
Hydrophobic surface: 581.482	Hydrophilic surface: 75.911

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.