MMsINC Database Search


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MMsINC code: MMs02669711

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1c(cccc1C)C)c1n(nc(c1)CCC)C

InChI:

InChI=1/C16H21N3O/c1-5-7-13-10-14(19(4)18-13)16(20)17-15-11(2)8-6-9-12(15)3/h6,8-10H,5,7H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8796 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.18916	SlogP: 3.60091	Reactive groups: 0

Topological Properties
Globularity: 0.0592659	Sterimol/B1: 3.0373	Sterimol/B2: 3.96553	Sterimol/B3: 4.08939
Sterimol/B4: 4.86014	Sterimol/L: 16.964

Surface and Volume Properties
Accessible surface: 539.669	Positive charged surface: 361.647	Negative charged surface: 178.021	Volume: 283.375
Hydrophobic surface: 480.281	Hydrophilic surface: 59.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.