MMsINC Database Search


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MMsINC code: MMs00434406

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1cc(nc2c1cc(cc2C)C)C

InChI:

InChI=1/C20H21N3O/c1-13-9-14(2)20-18(10-13)19(11-15(3)22-20)23-21-12-16-5-7-17(24-4)8-6-16/h5-12H,1-4H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.614 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.59361	SlogP: 4.61466	Reactive groups: 0

Topological Properties
Globularity: 0.00651716	Sterimol/B1: 2.12168	Sterimol/B2: 2.51219	Sterimol/B3: 2.51368
Sterimol/B4: 9.14044	Sterimol/L: 18.6551

Surface and Volume Properties
Accessible surface: 620.839	Positive charged surface: 412.912	Negative charged surface: 202.616	Volume: 330
Hydrophobic surface: 567.245	Hydrophilic surface: 53.594

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.