MMsINC Database Search


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MMsINC code: MMs00179516

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc(OC)ccc1C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C20H21N3O2/c1-12-5-8-17-16(9-12)18-10-13(2)22-23(18)20(21-17)15-7-6-14(24-3)11-19(15)25-4/h5-11,20-21H,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.86 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.59211	SlogP: 4.25204	Reactive groups: 0

Topological Properties
Globularity: 0.185146	Sterimol/B1: 2.97233	Sterimol/B2: 4.51846	Sterimol/B3: 5.30326
Sterimol/B4: 8.6111	Sterimol/L: 14.2043

Surface and Volume Properties
Accessible surface: 600.999	Positive charged surface: 428.548	Negative charged surface: 172.451	Volume: 331
Hydrophobic surface: 549.078	Hydrophilic surface: 51.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.