MMsINC Database Search


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MMsINC code: MMs00242711

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cc(Nc2ncc(cc2)C(=O)NC2CCCC2)ccc1

InChI:

InChI=1/C18H21N3O2/c1-23-16-8-4-7-15(11-16)20-17-10-9-13(12-19-17)18(22)21-14-5-2-3-6-14/h4,7-12,14H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9551 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.21075	SlogP: 3.5062	Reactive groups: 0

Topological Properties
Globularity: 0.0401738	Sterimol/B1: 2.39545	Sterimol/B2: 2.72401	Sterimol/B3: 4.17421
Sterimol/B4: 9.20147	Sterimol/L: 16.446

Surface and Volume Properties
Accessible surface: 591.832	Positive charged surface: 423.569	Negative charged surface: 168.263	Volume: 307.875
Hydrophobic surface: 516.377	Hydrophilic surface: 75.455

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.