MMsINC Database Search


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MMsINC code: MMs00265427

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)CC=C

InChI:

InChI=1/C25H23N3O/c1-2-14-27-16-20(15-24(27)29)25-26-22-12-5-6-13-23(22)28(25)17-19-10-7-9-18-8-3-4-11-21(18)19/h2-13,20H,1,14-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5479 kcal/mol

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

Topological Properties
Globularity: 0.0714478	Sterimol/B1: 3.03274	Sterimol/B2: 3.93305	Sterimol/B3: 5.5092
Sterimol/B4: 6.88941	Sterimol/L: 18.0221

Surface and Volume Properties
Accessible surface: 636.248	Positive charged surface: 370.419	Negative charged surface: 257.808	Volume: 384
Hydrophobic surface: 514.911	Hydrophilic surface: 121.337

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.