MMsINC Database Search


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MMsINC code: MMs01030695

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C22H21N3O/c1-15-6-8-16(9-7-15)19-14-20(18-4-2-3-5-21(18)26)25-22(24-19)17-10-12-23-13-11-17/h2-13,20,22,25-26H,14H2,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2997 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -3.85262	SlogP: 4.50912	Reactive groups: 0

Topological Properties
Globularity: 0.113127	Sterimol/B1: 3.66222	Sterimol/B2: 4.16313	Sterimol/B3: 4.36042
Sterimol/B4: 7.79112	Sterimol/L: 15.4066

Surface and Volume Properties
Accessible surface: 603.13	Positive charged surface: 385.949	Negative charged surface: 217.181	Volume: 345.125
Hydrophobic surface: 530.448	Hydrophilic surface: 72.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.