MMsINC Database Search


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MMsINC code: MMs00843096

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ncccc1)C1CCCC1

InChI:

InChI=1/C16H21N3O2/c20-15-9-12(11-19(15)14-6-1-2-7-14)16(21)18-10-13-5-3-4-8-17-13/h3-5,8,12,14H,1-2,6-7,9-11H2,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2513 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -1.23553	SlogP: 1.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0797167	Sterimol/B1: 2.50469	Sterimol/B2: 4.27134	Sterimol/B3: 4.32135
Sterimol/B4: 4.76952	Sterimol/L: 16.705

Surface and Volume Properties
Accessible surface: 541.275	Positive charged surface: 380.658	Negative charged surface: 160.617	Volume: 285.375
Hydrophobic surface: 449.985	Hydrophilic surface: 91.29

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.