MMsINC Database Search


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MMsINC code: MMs02982119

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

OC(=O)CC(NCc1ccc(N(C)C)cc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C20H23N3O2/c1-23(2)16-9-7-14(8-10-16)13-21-18(12-20(24)25)19-11-15-5-3-4-6-17(15)22-19/h3-11,18,21-22H,12-13H2,1-2H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8862 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.14127	SlogP: 3.9014	Reactive groups: 0

Topological Properties
Globularity: 0.0794399	Sterimol/B1: 3.18723	Sterimol/B2: 3.22994	Sterimol/B3: 4.63694
Sterimol/B4: 7.88486	Sterimol/L: 17.476

Surface and Volume Properties
Accessible surface: 631.049	Positive charged surface: 428.431	Negative charged surface: 198.012	Volume: 342.125
Hydrophobic surface: 511.086	Hydrophilic surface: 119.963

Pharmacophoric Properties
Hydrogen bond donors: 4	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.