MMsINC Database Search


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MMsINC code: MMs00919611

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1c(cccc1OC)CNc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C20H25N3O2/c1-4-5-11-23-14-22-17-12-16(9-10-18(17)23)21-13-15-7-6-8-19(24-2)20(15)25-3/h6-10,12,14,21H,4-5,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7738 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.40791	SlogP: 4.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0522585	Sterimol/B1: 2.34108	Sterimol/B2: 3.67112	Sterimol/B3: 3.9356
Sterimol/B4: 6.67096	Sterimol/L: 19.1303

Surface and Volume Properties
Accessible surface: 647.054	Positive charged surface: 485.206	Negative charged surface: 161.848	Volume: 347.75
Hydrophobic surface: 566.401	Hydrophilic surface: 80.653

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.