MMsINC Database Search


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MMsINC code: MMs01384162

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(NCc1ccc(cc1)C)CN1C(CCCC1C)C

InChI:

InChI=1/C17H26N2O/c1-13-7-9-16(10-8-13)11-18-17(20)12-19-14(2)5-4-6-15(19)3/h7-10,14-15H,4-6,11-12H2,1-3H3,(H,18,20)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3144 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.31139	SlogP: 3.14052	Reactive groups: 0

Topological Properties
Globularity: 0.0583407	Sterimol/B1: 2.44464	Sterimol/B2: 4.38479	Sterimol/B3: 4.44303
Sterimol/B4: 4.56022	Sterimol/L: 17.426

Surface and Volume Properties
Accessible surface: 562.883	Positive charged surface: 392.55	Negative charged surface: 170.333	Volume: 298.5
Hydrophobic surface: 479.665	Hydrophilic surface: 83.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01384163
ENAMINE-ZINC03342713