MMsINC Database Search


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MMsINC code: MMs00244733

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CCn1nnc2c1cccc2

InChI:

InChI=1/C19H21N5O/c25-19(10-11-24-18-9-5-4-8-17(18)20-21-24)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.387 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -2.86976	SlogP: 2.4366	Reactive groups: 0

Topological Properties
Globularity: 0.0554386	Sterimol/B1: 3.30223	Sterimol/B2: 3.92528	Sterimol/B3: 4.40555
Sterimol/B4: 5.77692	Sterimol/L: 18.9288

Surface and Volume Properties
Accessible surface: 600.499	Positive charged surface: 365.73	Negative charged surface: 234.769	Volume: 327.5
Hydrophobic surface: 498.109	Hydrophilic surface: 102.39

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: no related molecules available.