MMsINC Database Search


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MMsINC code: MMs02039073

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O/c1-14-6-8-16(9-7-14)20(24)23-12-10-15(11-13-23)19-21-17-4-2-3-5-18(17)22-19/h2-9,15H,10-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0168 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.40677	SlogP: 3.89112	Reactive groups: 0

Topological Properties
Globularity: 0.0648365	Sterimol/B1: 2.47731	Sterimol/B2: 3.14532	Sterimol/B3: 4.56051
Sterimol/B4: 6.88998	Sterimol/L: 18.3922

Surface and Volume Properties
Accessible surface: 585.583	Positive charged surface: 367.506	Negative charged surface: 218.077	Volume: 318.75
Hydrophobic surface: 515.294	Hydrophilic surface: 70.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.