MMsINC Database Search


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MMsINC code: MMs02467092

Type: Neutral
Formula: C₂₃H₂₆N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C/c1ccc(N(CCC)CCC)cc1

InChI:

InChI=1/C23H26N2/c1-3-17-25(18-4-2)21-13-10-19(11-14-21)9-12-20-15-16-24-23-8-6-5-7-22(20)23/h5-16H,3-4,17-18H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.777 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -5.83297	SlogP: 6.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0660447	Sterimol/B1: 2.16535	Sterimol/B2: 3.33148	Sterimol/B3: 4.20996
Sterimol/B4: 9.64531	Sterimol/L: 16.6725

Surface and Volume Properties
Accessible surface: 615.023	Positive charged surface: 398.575	Negative charged surface: 213.457	Volume: 357.875
Hydrophobic surface: 537.682	Hydrophilic surface: 77.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.