MMsINC Database Search


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MMsINC code: MMs01619413

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

o1c2c(ncnc2NCC(CCC)CC)c2c1cccc2

InChI:

InChI=1/C17H21N3O/c1-3-7-12(4-2)10-18-17-16-15(19-11-20-17)13-8-5-6-9-14(13)21-16/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7205 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -5.93268	SlogP: 4.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0509827	Sterimol/B1: 2.3591	Sterimol/B2: 4.34651	Sterimol/B3: 5.29155
Sterimol/B4: 5.73751	Sterimol/L: 17.9476

Surface and Volume Properties
Accessible surface: 555.992	Positive charged surface: 383.868	Negative charged surface: 165.914	Volume: 290.375
Hydrophobic surface: 421.28	Hydrophilic surface: 134.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.