MMsINC Database Search


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MMsINC code: MMs00245028

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(N1CCc2c1cccc2)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H22N4O/c1-14-8-10-20-19(21-14)22-11-4-6-16(13-22)18(24)23-12-9-15-5-2-3-7-17(15)23/h2-3,5,7-8,10,16H,4,6,9,11-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8224 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.51345	SlogP: 2.59069	Reactive groups: 0

Topological Properties
Globularity: 0.0966967	Sterimol/B1: 3.58789	Sterimol/B2: 3.8135	Sterimol/B3: 4.6541
Sterimol/B4: 6.54343	Sterimol/L: 17.3556

Surface and Volume Properties
Accessible surface: 588.204	Positive charged surface: 421.436	Negative charged surface: 166.768	Volume: 323.25
Hydrophobic surface: 542.487	Hydrophilic surface: 45.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.