MMsINC Database Search


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MMsINC code: MMs00844848

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-16-7-10-19(11-8-16)25-15-24-20-13-18(9-12-21(20)25)23-14-17-5-3-4-6-22(17)26-2/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)=103.721 kcal/mol

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

Topological Properties
Globularity: 0.0632567	Sterimol/B1: 2.92296	Sterimol/B2: 2.93178	Sterimol/B3: 5.24227
Sterimol/B4: 5.41234	Sterimol/L: 19.815

Surface and Volume Properties
Accessible surface: 646.945	Positive charged surface: 415.381	Negative charged surface: 231.564	Volume: 349.5
Hydrophobic surface: 597.34	Hydrophilic surface: 49.605

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.