MMsINC Database Search


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MMsINC code: MMs00786467

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)CN1CCN(CC1)CC

InChI:

InChI=1/C22H27N3O/c1-2-23-13-15-24(16-14-23)17-22(26)25-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)25/h3-10H,2,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.248 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -3.79557	SlogP: 3.08734	Reactive groups: 0

Topological Properties
Globularity: 0.0836257	Sterimol/B1: 3.60994	Sterimol/B2: 4.25519	Sterimol/B3: 5.1479
Sterimol/B4: 6.97921	Sterimol/L: 16.1608

Surface and Volume Properties
Accessible surface: 611.965	Positive charged surface: 431.872	Negative charged surface: 180.094	Volume: 359
Hydrophobic surface: 569.148	Hydrophilic surface: 42.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00786468
CHEMBRIDGE-ZINC04776941