MMsINC Database Search


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MMsINC code: MMs01184302

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1)C1CC1)NC(C)C

InChI:

InChI=1/C18H24N4O/c1-14(2)20-18(23)22(16-8-9-16)13-17-19-10-11-21(17)12-15-6-4-3-5-7-15/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1985 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -2.57099	SlogP: 3.5466	Reactive groups: 0

Topological Properties
Globularity: 0.167516	Sterimol/B1: 2.8282	Sterimol/B2: 4.27946	Sterimol/B3: 4.31562
Sterimol/B4: 8.32458	Sterimol/L: 15.2127

Surface and Volume Properties
Accessible surface: 580.038	Positive charged surface: 386.048	Negative charged surface: 193.991	Volume: 323.125
Hydrophobic surface: 446.531	Hydrophilic surface: 133.507

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.