MMsINC Database Search


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MMsINC code: MMs00592800

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

OC(=O)CCN1C2CCCc3c2n(CC1)c1c3cc(cc1)C

InChI:

InChI=1/C18H22N2O2/c1-12-5-6-15-14(11-12)13-3-2-4-16-18(13)20(15)10-9-19(16)8-7-17(21)22/h5-6,11,16H,2-4,7-10H2,1H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.913 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.68109	SlogP: 3.47929	Reactive groups: 0

Topological Properties
Globularity: 0.0371641	Sterimol/B1: 2.78291	Sterimol/B2: 3.45197	Sterimol/B3: 4.31065
Sterimol/B4: 5.81654	Sterimol/L: 17.1745

Surface and Volume Properties
Accessible surface: 539.998	Positive charged surface: 375.866	Negative charged surface: 158.504	Volume: 295.75
Hydrophobic surface: 434.942	Hydrophilic surface: 105.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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.