MMsINC Database Search


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MMsINC code: MMs02612381

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C(C)(C)C)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C18H23N3O2/c1-18(2,3)17(23)21-10-8-20(9-11-21)16(22)14-5-4-13-6-7-19-15(13)12-14/h4-7,12,19H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.182 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.54301	SlogP: 2.4984	Reactive groups: 0

Topological Properties
Globularity: 0.0885257	Sterimol/B1: 3.49301	Sterimol/B2: 3.71221	Sterimol/B3: 3.7678
Sterimol/B4: 6.3832	Sterimol/L: 15.1983

Surface and Volume Properties
Accessible surface: 551.174	Positive charged surface: 353.185	Negative charged surface: 192.52	Volume: 310.25
Hydrophobic surface: 393.796	Hydrophilic surface: 157.378

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.