MMsINC Database Search


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MMsINC code: MMs00582793

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)Cn1ccnc1)C(CC)c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-2-19(17-6-4-3-5-7-17)20(24)22-18-10-8-16(9-11-18)14-23-13-12-21-15-23/h3-13,15,19H,2,14H2,1H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8157 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.39946	SlogP: 4.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0827842	Sterimol/B1: 2.45387	Sterimol/B2: 3.17058	Sterimol/B3: 4.75521
Sterimol/B4: 7.21409	Sterimol/L: 16.1407

Surface and Volume Properties
Accessible surface: 599.244	Positive charged surface: 400.204	Negative charged surface: 199.04	Volume: 327.75
Hydrophobic surface: 503.051	Hydrophilic surface: 96.193

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.