MMsINC Database Search


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MMsINC code: MMs01963651

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(N1CCC2(NCCc3[nH]cnc23)CC1)c1ccccc1

InChI:

InChI=1/C17H20N4O/c22-16(13-4-2-1-3-5-13)21-10-7-17(8-11-21)15-14(6-9-20-17)18-12-19-15/h1-5,12,20H,6-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7279 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.60617	SlogP: 1.99837	Reactive groups: 0

Topological Properties
Globularity: 0.121767	Sterimol/B1: 3.122	Sterimol/B2: 4.53141	Sterimol/B3: 4.8434
Sterimol/B4: 5.10372	Sterimol/L: 14.9468

Surface and Volume Properties
Accessible surface: 519.023	Positive charged surface: 381.702	Negative charged surface: 137.321	Volume: 287.75
Hydrophobic surface: 430.951	Hydrophilic surface: 88.072

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01963652
IBS-ZINC06664425