MMsINC Database Search


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MMsINC code: MMs02086770

Type: Neutral
Formula: C₁₈H₂₉N₃O₃

SMILES:

OC(=O)C(NCCN(CC)CC)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H29N3O3/c1-4-14-7-9-15(10-8-14)20-17(22)13-16(18(23)24)19-11-12-21(5-2)6-3/h7-10,16,19H,4-6,11-13H2,1-3H3,(H,20,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4598 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -2.77312	SlogP: 1.96217	Reactive groups: 0

Topological Properties
Globularity: 0.0594423	Sterimol/B1: 2.73871	Sterimol/B2: 4.37579	Sterimol/B3: 4.70471
Sterimol/B4: 8.39567	Sterimol/L: 18.0658

Surface and Volume Properties
Accessible surface: 665.992	Positive charged surface: 472.109	Negative charged surface: 193.883	Volume: 347.625
Hydrophobic surface: 469.637	Hydrophilic surface: 196.355

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.