MMsINC Database Search


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MMsINC code: MMs00643448

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C1N(N=C(CC1c1c2c([nH]c1)cccc2)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H21N3O/c29-25-21(22-16-26-23-14-8-7-13-20(22)23)15-24(19-11-5-2-6-12-19)27-28(25)17-18-9-3-1-4-10-18/h1-14,16,21,26H,15,17H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.598 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -5.75555	SlogP: 5.3547	Reactive groups: 0

Topological Properties
Globularity: 0.289039	Sterimol/B1: 2.16075	Sterimol/B2: 2.96895	Sterimol/B3: 5.93639
Sterimol/B4: 10.5259	Sterimol/L: 13.7348

Surface and Volume Properties
Accessible surface: 636.711	Positive charged surface: 363.9	Negative charged surface: 268.94	Volume: 378.5
Hydrophobic surface: 565.706	Hydrophilic surface: 71.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.