MMsINC Database Search


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MMsINC code: MMs02642844

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-16-3-8-19(9-4-16)25-15-24-21-13-18(7-12-22(21)25)23-14-17-5-10-20(26-2)11-6-17/h3-13,15,23H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.607 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.61111	SlogP: 5.22102	Reactive groups: 0

Topological Properties
Globularity: 0.031611	Sterimol/B1: 2.53786	Sterimol/B2: 3.29807	Sterimol/B3: 3.87797
Sterimol/B4: 6.72425	Sterimol/L: 21.801

Surface and Volume Properties
Accessible surface: 644.967	Positive charged surface: 414.631	Negative charged surface: 230.336	Volume: 351.125
Hydrophobic surface: 586.976	Hydrophilic surface: 57.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.