MMsINC Database Search


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MMsINC code: MMs00843110

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(C(CC1)C(=O)NCc1ncccc1)C1CCCC1

InChI:

InChI=1/C16H21N3O2/c20-15-9-8-14(19(15)13-6-1-2-7-13)16(21)18-11-12-5-3-4-10-17-12/h3-5,10,13-14H,1-2,6-9,11H2,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3778 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -1.68082	SlogP: 1.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0768751	Sterimol/B1: 2.69753	Sterimol/B2: 3.99217	Sterimol/B3: 4.46365
Sterimol/B4: 4.73728	Sterimol/L: 16.4728

Surface and Volume Properties
Accessible surface: 542.077	Positive charged surface: 395.953	Negative charged surface: 146.124	Volume: 283.75
Hydrophobic surface: 477.702	Hydrophilic surface: 64.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.