MMsINC Database Search


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MMsINC code: MMs00075689

Type: Neutral
Formula: C₁₈H₁₈N₃+

SMILES:

[nH+]1c2c(cccc2)c(N)c2CCN(c12)c1cc(ccc1)C

InChI:

InChI=1/C18H17N3/c1-12-5-4-6-13(11-12)21-10-9-15-17(19)14-7-2-3-8-16(14)20-18(15)21/h2-8,11H,9-10H2,1H3,(H2,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7369 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -4.39023	SlogP: 3.23869	Reactive groups: 0

Topological Properties
Globularity: 0.05116	Sterimol/B1: 2.52425	Sterimol/B2: 3.12486	Sterimol/B3: 4.02696
Sterimol/B4: 7.58515	Sterimol/L: 14.2305

Surface and Volume Properties
Accessible surface: 511.43	Positive charged surface: 335.849	Negative charged surface: 170.732	Volume: 283.375
Hydrophobic surface: 436.69	Hydrophilic surface: 74.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00075690
ASINEX-ZINC00104435