MMsINC Database Search


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MMsINC code: MMs01190943

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1c2c(nc1-c1cc(N(C)C)ccc1)cc(NC(=O)C1CCC1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4088 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.65413	SlogP: 4.2994	Reactive groups: 0

Topological Properties
Globularity: 0.0200813	Sterimol/B1: 3.14866	Sterimol/B2: 3.34281	Sterimol/B3: 4.92855
Sterimol/B4: 5.20475	Sterimol/L: 19.5059

Surface and Volume Properties
Accessible surface: 621.6	Positive charged surface: 312.29	Negative charged surface: 142.699	Volume: 330.625
Hydrophobic surface: 549.032	Hydrophilic surface: 72.568

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