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MMsINC code: MMs01120982

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C1NCCC1

InChI:

InChI=1/C22H27N3O/c26-22(20-12-7-13-23-20)25-16-14-24(15-17-25)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21,23H,7,12-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.715 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -3.55897	SlogP: 2.7677	Reactive groups: 0

Topological Properties
Globularity: 0.0945351	Sterimol/B1: 2.47535	Sterimol/B2: 3.57176	Sterimol/B3: 4.16385
Sterimol/B4: 8.99709	Sterimol/L: 16.0905

Surface and Volume Properties
Accessible surface: 620.601	Positive charged surface: 429.474	Negative charged surface: 191.126	Volume: 361.25
Hydrophobic surface: 568.239	Hydrophilic surface: 52.362

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

MMs01120983
COMGENEX-ZINC00252079