MMsINC Database Search


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MMsINC code: MMs00845974

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1nccc(c1)C)C1CCCCC1

InChI:

InChI=1/C18H27N3O2/c1-12(2)16(21-17(22)14-7-5-4-6-8-14)18(23)20-15-11-13(3)9-10-19-15/h9-12,14,16H,4-8H2,1-3H3,(H,21,22)(H,19,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8506 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -3.87185	SlogP: 3.04962	Reactive groups: 0

Topological Properties
Globularity: 0.0485915	Sterimol/B1: 2.28473	Sterimol/B2: 2.46255	Sterimol/B3: 3.94583
Sterimol/B4: 8.96907	Sterimol/L: 16.7194

Surface and Volume Properties
Accessible surface: 592.797	Positive charged surface: 430.485	Negative charged surface: 162.312	Volume: 324.25
Hydrophobic surface: 483.803	Hydrophilic surface: 108.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.