MMsINC Database Search


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MMsINC code: MMs00330684

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1Cc1cc3c(cc1)cccc3)cccc2)CC=C

InChI:

InChI=1/C25H23N3O/c1-2-13-27-17-21(15-24(27)29)25-26-22-9-5-6-10-23(22)28(25)16-18-11-12-19-7-3-4-8-20(19)14-18/h2-12,14,21H,1,13,15-17H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0617 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -5.67935	SlogP: 5.0061	Reactive groups: 0

Topological Properties
Globularity: 0.116067	Sterimol/B1: 3.74009	Sterimol/B2: 3.91079	Sterimol/B3: 4.93447
Sterimol/B4: 8.51085	Sterimol/L: 15.8917

Surface and Volume Properties
Accessible surface: 641.175	Positive charged surface: 364.339	Negative charged surface: 266.348	Volume: 384.375
Hydrophobic surface: 519.848	Hydrophilic surface: 121.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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.