MMsINC Database Search


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MMsINC code: MMs03153817

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccc(cc1)CC

InChI:

InChI=1/C20H21N3O2/c1-3-14-4-6-15(7-5-14)11-21-20-22-12-17(23(20)2)16-8-9-18-19(10-16)25-13-24-18/h4-10,12H,3,11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9671 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.38863	SlogP: 4.61587	Reactive groups: 0

Topological Properties
Globularity: 0.0253574	Sterimol/B1: 3.64118	Sterimol/B2: 3.71613	Sterimol/B3: 4.16101
Sterimol/B4: 4.30847	Sterimol/L: 21.6625

Surface and Volume Properties
Accessible surface: 619.135	Positive charged surface: 437.596	Negative charged surface: 181.539	Volume: 330.375
Hydrophobic surface: 495.797	Hydrophilic surface: 123.338

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.