MMsINC Database Search


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MMsINC code: MMs03019176

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

Oc1cc(ccc1)C1(CCN(N(C1)C)C)CCC

InChI:

InChI=1/C15H24N2O/c1-4-8-15(9-10-16(2)17(3)12-15)13-6-5-7-14(18)11-13/h5-7,11,18H,4,8-10,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1927 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -1.94916	SlogP: 2.6124	Reactive groups: 0

Topological Properties
Globularity: 0.264959	Sterimol/B1: 2.31626	Sterimol/B2: 2.64815	Sterimol/B3: 5.37718
Sterimol/B4: 7.80338	Sterimol/L: 12.7888

Surface and Volume Properties
Accessible surface: 484.868	Positive charged surface: 378.181	Negative charged surface: 106.687	Volume: 267.5
Hydrophobic surface: 407.572	Hydrophilic surface: 77.296

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.