MMsINC Database Search


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MMsINC code: MMs03718883

Type: Neutral
Formula: C₂₅H₂₉N₂O₂+

SMILES:

o1c2c([n+](CCCC)c1\C=C\C=C/1\Oc3c(N\1CCCC)cccc3)cccc2

InChI:

InChI=1/C25H29N2O2/c1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25/h7-17H,3-6,18-19H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.88 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -7.15262	SlogP: 6.3405	Reactive groups: 0

Topological Properties
Globularity: 0.0411085	Sterimol/B1: 2.14436	Sterimol/B2: 2.35929	Sterimol/B3: 4.22445
Sterimol/B4: 10.3874	Sterimol/L: 17.2239

Surface and Volume Properties
Accessible surface: 685.496	Positive charged surface: 452.8	Negative charged surface: 232.696	Volume: 406.75
Hydrophobic surface: 615.717	Hydrophilic surface: 69.779

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