MMsINC Database Search


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MMsINC code: MMs00095694

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccccc1CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H21N3O2/c1-23-16-7-3-2-6-15(16)14-18(22)21-12-10-20(11-13-21)17-8-4-5-9-19-17/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.051 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.46058	SlogP: 1.98147	Reactive groups: 0

Topological Properties
Globularity: 0.0710615	Sterimol/B1: 2.53439	Sterimol/B2: 3.55715	Sterimol/B3: 3.76432
Sterimol/B4: 7.4472	Sterimol/L: 17.4875

Surface and Volume Properties
Accessible surface: 581.046	Positive charged surface: 433.805	Negative charged surface: 147.241	Volume: 310
Hydrophobic surface: 532.016	Hydrophilic surface: 49.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.