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MMsINC code: MMs00888499

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

OC(CN1CCN(CC1)C(=O)c1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C22H25N3O2/c26-20(17-25-11-10-18-6-4-5-9-21(18)25)16-23-12-14-24(15-13-23)22(27)19-7-2-1-3-8-19/h1-11,20,26H,12-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.989 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.24746	SlogP: 2.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0440652	Sterimol/B1: 3.37584	Sterimol/B2: 3.6659	Sterimol/B3: 3.93088
Sterimol/B4: 5.64795	Sterimol/L: 19.5591

Surface and Volume Properties
Accessible surface: 643.464	Positive charged surface: 416.019	Negative charged surface: 222.417	Volume: 363.875
Hydrophobic surface: 565.602	Hydrophilic surface: 77.862

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

MMs00888500
CHEMDIV-ZINC02871315