MMsINC Database Search


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MMsINC code: MMs00106306

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

OC1(N(C(=O)c2c1cccc2)c1ccc(cc1)C(C)C)c1[nH]ccn1

InChI:

InChI=1/C20H19N3O2/c1-13(2)14-7-9-15(10-8-14)23-18(24)16-5-3-4-6-17(16)20(23,25)19-21-11-12-22-19/h3-13,25H,1-2H3,(H,21,22)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7565 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.933	SlogP: 3.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0801959	Sterimol/B1: 2.41333	Sterimol/B2: 4.21886	Sterimol/B3: 5.28034
Sterimol/B4: 6.61374	Sterimol/L: 15.9091

Surface and Volume Properties
Accessible surface: 568.534	Positive charged surface: 346.967	Negative charged surface: 221.566	Volume: 322.25
Hydrophobic surface: 420.426	Hydrophilic surface: 148.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.