MMsINC Database Search


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MMsINC code: MMs00053422

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O(Cc1ccccc1)c1ccc(N2CCNCC2)cc1

InChI:

InChI=1/C17H20N2O/c1-2-4-15(5-3-1)14-20-17-8-6-16(7-9-17)19-12-10-18-11-13-19/h1-9,18H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.174 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.04635	SlogP: 2.9416	Reactive groups: 0

Topological Properties
Globularity: 0.042545	Sterimol/B1: 3.44551	Sterimol/B2: 3.5175	Sterimol/B3: 3.61267
Sterimol/B4: 4.00148	Sterimol/L: 17.8703

Surface and Volume Properties
Accessible surface: 536.659	Positive charged surface: 369.304	Negative charged surface: 167.355	Volume: 279
Hydrophobic surface: 482.47	Hydrophilic surface: 54.189

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

MMs00053423
APOLLO-ZINC02556736