MMsINC Database Search


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MMsINC code: MMs00704477

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4O/c1-14-5-7-15(8-6-14)19-17(22)21-12-10-20(11-13-21)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.182 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.71983	SlogP: 2.74412	Reactive groups: 0

Topological Properties
Globularity: 0.0359727	Sterimol/B1: 2.61464	Sterimol/B2: 3.77395	Sterimol/B3: 4.0318
Sterimol/B4: 4.47091	Sterimol/L: 18.5473

Surface and Volume Properties
Accessible surface: 558.307	Positive charged surface: 393.284	Negative charged surface: 165.023	Volume: 296.75
Hydrophobic surface: 502.637	Hydrophilic surface: 55.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.