MMsINC Database Search


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MMsINC code: MMs00395024

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C(NC1CCN(CC1)C(=O)N(CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H27N3O2/c1-4-20(5-2)18(23)21-12-10-16(11-13-21)19-17(22)15-8-6-14(3)7-9-15/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.666 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -3.01354	SlogP: 2.65102	Reactive groups: 0

Topological Properties
Globularity: 0.0516528	Sterimol/B1: 3.04818	Sterimol/B2: 3.82426	Sterimol/B3: 4.11807
Sterimol/B4: 5.35133	Sterimol/L: 19.3794

Surface and Volume Properties
Accessible surface: 589.186	Positive charged surface: 407.422	Negative charged surface: 181.764	Volume: 330.125
Hydrophobic surface: 485.619	Hydrophilic surface: 103.567

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

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.