MMsINC Database Search


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MMsINC code: MMs02464397

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

[O-][n+]1c2c(ccc(N)c2)c(N)c2cc(ccc12)CCC(CC(C)(C)C)C

InChI:

InChI=1/C22H29N3O/c1-14(13-22(2,3)4)5-6-15-7-10-19-18(11-15)21(24)17-9-8-16(23)12-20(17)25(19)26/h7-12,14H,5-6,13,23-24H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.731 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -8.19083	SlogP: 4.79567	Reactive groups: 0

Topological Properties
Globularity: 0.0401916	Sterimol/B1: 2.5032	Sterimol/B2: 2.91145	Sterimol/B3: 5.01277
Sterimol/B4: 6.36394	Sterimol/L: 19.76

Surface and Volume Properties
Accessible surface: 629.663	Positive charged surface: 403.896	Negative charged surface: 215.438	Volume: 362.125
Hydrophobic surface: 431.28	Hydrophilic surface: 198.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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.