MMsINC Database Search


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MMsINC code: MMs00472804

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C(NCC(=O)NC1CCCCC1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C18H25N3O2/c22-17(21-15-8-2-1-3-9-15)12-20-18(23)16-10-13-6-4-5-7-14(13)11-19-16/h4-7,15-16,19H,1-3,8-12H2,(H,20,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6716 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.12553	SlogP: 1.53237	Reactive groups: 0

Topological Properties
Globularity: 0.0270383	Sterimol/B1: 2.5069	Sterimol/B2: 3.1609	Sterimol/B3: 3.43577
Sterimol/B4: 6.61224	Sterimol/L: 19.093

Surface and Volume Properties
Accessible surface: 602.923	Positive charged surface: 431.818	Negative charged surface: 171.105	Volume: 318.75
Hydrophobic surface: 483.326	Hydrophilic surface: 119.597

Pharmacophoric Properties
Hydrogen bond donors: 3	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.