MMsINC Database Search


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MMsINC code: MMs01218549

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(NC1CC1)c1cnn(c1CCC)-c1ccc(cc1)C

InChI:

InChI=1/C17H21N3O/c1-3-4-16-15(17(21)19-13-7-8-13)11-18-20(16)14-9-5-12(2)6-10-14/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0944 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.7416	SlogP: 3.02539	Reactive groups: 0

Topological Properties
Globularity: 0.0536801	Sterimol/B1: 2.0116	Sterimol/B2: 2.57232	Sterimol/B3: 3.9945
Sterimol/B4: 7.80528	Sterimol/L: 16.9067

Surface and Volume Properties
Accessible surface: 559.541	Positive charged surface: 368.801	Negative charged surface: 190.74	Volume: 296.5
Hydrophobic surface: 443.27	Hydrophilic surface: 116.271

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.