MMsINC Database Search


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MMsINC code: MMs02298230

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

OC(C(N1CCN(CC1)C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H26N2O/c1-17(22-15-13-21(2)14-16-22)20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,23H,13-16H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.344 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.19563	SlogP: 2.8699	Reactive groups: 0

Topological Properties
Globularity: 0.194186	Sterimol/B1: 2.10513	Sterimol/B2: 3.53691	Sterimol/B3: 4.09969
Sterimol/B4: 8.95265	Sterimol/L: 15.1665

Surface and Volume Properties
Accessible surface: 543.784	Positive charged surface: 388.445	Negative charged surface: 155.339	Volume: 326.25
Hydrophobic surface: 510.441	Hydrophilic surface: 33.343

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

MMs02298231
NCID-ZINC01661075