MMsINC Database Search


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MMsINC code: MMs01022610

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(NC(CC)C)CCCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C18H26N2O/c1-4-14(3)19-18(21)12-8-9-15-13-20(5-2)17-11-7-6-10-16(15)17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2758 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -3.04348	SlogP: 4.16497	Reactive groups: 0

Topological Properties
Globularity: 0.0430991	Sterimol/B1: 2.39771	Sterimol/B2: 3.2016	Sterimol/B3: 3.7363
Sterimol/B4: 7.525	Sterimol/L: 17.0363

Surface and Volume Properties
Accessible surface: 596.4	Positive charged surface: 415.617	Negative charged surface: 176.341	Volume: 316.625
Hydrophobic surface: 484.732	Hydrophilic surface: 111.668

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