MMsINC Database Search


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MMsINC code: MMs00845807

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C(N(C(CC)(C(=O)NC1CCCCC1)C)C)c1ncccc1

InChI:

InChI=1/C18H27N3O2/c1-4-18(2,17(23)20-14-10-6-5-7-11-14)21(3)16(22)15-12-8-9-13-19-15/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,20,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.432 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -2.8197	SlogP: 2.7712	Reactive groups: 0

Topological Properties
Globularity: 0.144061	Sterimol/B1: 2.19027	Sterimol/B2: 2.95513	Sterimol/B3: 6.02851
Sterimol/B4: 7.60942	Sterimol/L: 15.5273

Surface and Volume Properties
Accessible surface: 562.879	Positive charged surface: 405.827	Negative charged surface: 157.052	Volume: 323.75
Hydrophobic surface: 481.216	Hydrophilic surface: 81.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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.