MMsINC Database Search


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MMsINC code: MMs02635796

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CNc1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(14-19-15-6-2-1-3-7-15)20-16-8-4-5-9-17(16)21-10-12-23-13-11-21/h1-9,19H,10-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.801 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.39666	SlogP: 2.5738	Reactive groups: 0

Topological Properties
Globularity: 0.0491226	Sterimol/B1: 3.43098	Sterimol/B2: 3.68592	Sterimol/B3: 3.94449
Sterimol/B4: 7.13665	Sterimol/L: 15.7804

Surface and Volume Properties
Accessible surface: 580.469	Positive charged surface: 403.057	Negative charged surface: 177.412	Volume: 309.625
Hydrophobic surface: 506.695	Hydrophilic surface: 73.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.