MMsINC Database Search


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MMsINC code: MMs00839391

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C22H27N3O/c1-6-25(7-2)19-11-9-18(10-12-19)23-22(26)17-8-13-21-20(14-17)15(3)16(4)24(21)5/h8-14H,6-7H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5624 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.59447	SlogP: 5.25284	Reactive groups: 0

Topological Properties
Globularity: 0.0148918	Sterimol/B1: 2.39251	Sterimol/B2: 2.60009	Sterimol/B3: 3.31137
Sterimol/B4: 6.97107	Sterimol/L: 19.4574

Surface and Volume Properties
Accessible surface: 656.117	Positive charged surface: 436.42	Negative charged surface: 214.561	Volume: 368.25
Hydrophobic surface: 549.416	Hydrophilic surface: 106.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.