MMsINC Database Search


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MMsINC code: MMs01030724

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)C)c1ncccc1

InChI:

InChI=1/C22H21N3O/c1-15-9-11-16(12-10-15)19-14-20(17-6-2-3-8-21(17)26)25-22(24-19)18-7-4-5-13-23-18/h2-13,20,22,25-26H,14H2,1H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6988 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.00554	SlogP: 4.50912	Reactive groups: 0

Topological Properties
Globularity: 0.0663729	Sterimol/B1: 2.93338	Sterimol/B2: 4.14011	Sterimol/B3: 4.3947
Sterimol/B4: 9.61428	Sterimol/L: 15.5431

Surface and Volume Properties
Accessible surface: 615.076	Positive charged surface: 374.101	Negative charged surface: 240.975	Volume: 346
Hydrophobic surface: 552.748	Hydrophilic surface: 62.328

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.