MMsINC Database Search


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MMsINC code: MMs01748973

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(C)c1c2c3ncnc(N4CC(CCC4)C)c3[nH]c2ccc1

InChI:

InChI=1/C17H20N4O/c1-11-5-4-8-21(9-11)17-16-15(18-10-19-17)14-12(20-16)6-3-7-13(14)22-2/h3,6-7,10-11,20H,4-5,8-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2671 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.63809	SlogP: 3.356	Reactive groups: 0

Topological Properties
Globularity: 0.0272715	Sterimol/B1: 2.56957	Sterimol/B2: 3.64778	Sterimol/B3: 4.31462
Sterimol/B4: 5.88561	Sterimol/L: 16.0529

Surface and Volume Properties
Accessible surface: 533.577	Positive charged surface: 408.635	Negative charged surface: 119.866	Volume: 288.5
Hydrophobic surface: 425.315	Hydrophilic surface: 108.262

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.