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MMsINC code: MMs01508337

Type: Neutral
Formula: C₁₈H₂₆N₄O₂

SMILES:

O=C(NNC(=O)CCN1CCN(CC1)c1ccccc1)C1CCC1

InChI:

InChI=1/C18H26N4O2/c23-17(19-20-18(24)15-5-4-6-15)9-10-21-11-13-22(14-12-21)16-7-2-1-3-8-16/h1-3,7-8,15H,4-6,9-14H2,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.739 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -2.52208	SlogP: 1.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0260262	Sterimol/B1: 2.83126	Sterimol/B2: 3.23083	Sterimol/B3: 3.99648
Sterimol/B4: 5.12824	Sterimol/L: 21.3093

Surface and Volume Properties
Accessible surface: 630.253	Positive charged surface: 320.905	Negative charged surface: 141.164	Volume: 333.875
Hydrophobic surface: 516.842	Hydrophilic surface: 113.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01508338
ENAMINE-ZINC03559777