MMsINC Database Search


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MMsINC code: MMs02492485

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C(N(NC(=O)N)C1CC(CCC1C(C)C)C)c1ccccc1

InChI:

InChI=1/C18H27N3O2/c1-12(2)15-10-9-13(3)11-16(15)21(20-18(19)23)17(22)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H3,19,20,23)/t13-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.006 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.87529	SlogP: 3.1729	Reactive groups: 0

Topological Properties
Globularity: 0.240218	Sterimol/B1: 2.11726	Sterimol/B2: 3.57355	Sterimol/B3: 4.30139
Sterimol/B4: 8.77051	Sterimol/L: 12.8097

Surface and Volume Properties
Accessible surface: 531.047	Positive charged surface: 341.592	Negative charged surface: 189.455	Volume: 317.375
Hydrophobic surface: 389.392	Hydrophilic surface: 141.655

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

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.