MMsINC Database Search


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MMsINC code: MMs03080039

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1Nc2c(cccc2)C1Cc1ccc(N2CCN(CC2)C=O)cc1

InChI:

InChI=1/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.284 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.51388	SlogP: 2.24337	Reactive groups: 0

Topological Properties
Globularity: 0.0446727	Sterimol/B1: 2.94881	Sterimol/B2: 3.3706	Sterimol/B3: 3.80283
Sterimol/B4: 5.2643	Sterimol/L: 18.7022

Surface and Volume Properties
Accessible surface: 587.271	Positive charged surface: 395.944	Negative charged surface: 191.327	Volume: 326.25
Hydrophobic surface: 454.499	Hydrophilic surface: 132.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.