MMsINC Database Search


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MMsINC code: MMs01964270

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C1NC(=NC(C)=C1Cc1ccc(cc1)C)N1CCN(CC1)C

InChI:

InChI=1/C18H24N4O/c1-13-4-6-15(7-5-13)12-16-14(2)19-18(20-17(16)23)22-10-8-21(3)9-11-22/h4-7H,8-12H2,1-3H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0895 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -3.0676	SlogP: 1.54469	Reactive groups: 0

Topological Properties
Globularity: 0.0759014	Sterimol/B1: 2.42798	Sterimol/B2: 2.85426	Sterimol/B3: 5.95516
Sterimol/B4: 6.17767	Sterimol/L: 17.7814

Surface and Volume Properties
Accessible surface: 571.239	Positive charged surface: 436.114	Negative charged surface: 135.125	Volume: 318.875
Hydrophobic surface: 492.863	Hydrophilic surface: 78.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01964271
IBS-ZINC06665247