MMsINC Database Search


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MMsINC code: MMs01117570

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)C1CCC(CC1)c1ccccc1)c1ccncc1

InChI:

InChI=1/C22H27N3O/c26-22(20-10-12-23-13-11-20)25-16-14-24(15-17-25)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-5,10-13,19,21H,6-9,14-17H2/t19-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.145 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -3.18691	SlogP: 3.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0717344	Sterimol/B1: 2.88083	Sterimol/B2: 3.63067	Sterimol/B3: 4.19308
Sterimol/B4: 5.35654	Sterimol/L: 19.1457

Surface and Volume Properties
Accessible surface: 622.992	Positive charged surface: 452.972	Negative charged surface: 170.019	Volume: 357
Hydrophobic surface: 572.005	Hydrophilic surface: 50.987

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

MMs01117571
CHEMSTAR-ZINC04553851