MMsINC Database Search


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MMsINC code: MMs03032001

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O1c2cc(ccc2OC1)CN1CC(N(CC1)c1ncccn1)C

InChI:

InChI=1/C17H20N4O2/c1-13-10-20(7-8-21(13)17-18-5-2-6-19-17)11-14-3-4-15-16(9-14)23-12-22-15/h2-6,9,13H,7-8,10-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.562 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -2.91383	SlogP: 2.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0931056	Sterimol/B1: 2.24484	Sterimol/B2: 2.78953	Sterimol/B3: 4.74244
Sterimol/B4: 6.23108	Sterimol/L: 16.8863

Surface and Volume Properties
Accessible surface: 558.286	Positive charged surface: 429.769	Negative charged surface: 128.517	Volume: 300.625
Hydrophobic surface: 453.185	Hydrophilic surface: 105.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs03032002
PUBCHEM-ZINC03642909