MMsINC Database Search


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MMsINC code: MMs00068919

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.77 kcal/mol

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

Topological Properties
Globularity: 0.0540535	Sterimol/B1: 3.7539	Sterimol/B2: 3.83991	Sterimol/B3: 4.07937
Sterimol/B4: 4.19979	Sterimol/L: 19.7234

Surface and Volume Properties
Accessible surface: 579.031	Positive charged surface: 433.746	Negative charged surface: 145.285	Volume: 310.625
Hydrophobic surface: 522.132	Hydrophilic surface: 56.899

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.