MMsINC Database Search


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MMsINC code: MMs00843359

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H24N2O2/c1-13-6-8-14(9-7-13)12-20-16(10-11-17(20)21)18(22)19-15-4-2-3-5-15/h6-9,15-16H,2-5,10-12H2,1H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7881 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.25996	SlogP: 2.81122	Reactive groups: 0

Topological Properties
Globularity: 0.0699214	Sterimol/B1: 2.80518	Sterimol/B2: 3.05164	Sterimol/B3: 4.58705
Sterimol/B4: 6.43386	Sterimol/L: 16.7277

Surface and Volume Properties
Accessible surface: 572.859	Positive charged surface: 382.531	Negative charged surface: 190.328	Volume: 309.375
Hydrophobic surface: 503.978	Hydrophilic surface: 68.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.