MMsINC Database Search


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MMsINC code: MMs00734880

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O(c1ccccc1CNCCN(C)C)C1CCCC1

InChI:

InChI=1/C16H26N2O/c1-18(2)12-11-17-13-14-7-3-6-10-16(14)19-15-8-4-5-9-15/h3,6-7,10,15,17H,4-5,8-9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4666 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -2.02957	SlogP: 2.9256	Reactive groups: 0

Topological Properties
Globularity: 0.0985408	Sterimol/B1: 2.76758	Sterimol/B2: 4.03577	Sterimol/B3: 4.12005
Sterimol/B4: 8.02729	Sterimol/L: 14.2844

Surface and Volume Properties
Accessible surface: 561.693	Positive charged surface: 457.372	Negative charged surface: 104.321	Volume: 292.25
Hydrophobic surface: 537.567	Hydrophilic surface: 24.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00734881
CHEMBRIDGE-ZINC02883476