MMsINC Database Search


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MMsINC code: MMs02039076

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-25-16-6-4-5-15(13-16)20(24)23-11-9-14(10-12-23)19-21-17-7-2-3-8-18(17)22-19/h2-8,13-14H,9-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.201 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.98323	SlogP: 3.5913	Reactive groups: 0

Topological Properties
Globularity: 0.0843729	Sterimol/B1: 2.25973	Sterimol/B2: 3.58455	Sterimol/B3: 4.76651
Sterimol/B4: 7.52023	Sterimol/L: 17.8927

Surface and Volume Properties
Accessible surface: 602.069	Positive charged surface: 402.549	Negative charged surface: 199.52	Volume: 327.125
Hydrophobic surface: 520.807	Hydrophilic surface: 81.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.