MMsINC Database Search


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MMsINC code: MMs03606906

Type: Neutral
Formula: C₁₈H₂₄N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)Cc1ccc(cc1)C)NCCCO)C

InChI:

InChI=1/C18H23N5O3/c1-12-5-7-13(8-6-12)11-23-14-15(20-17(23)19-9-4-10-24)21(2)18(26)22(3)16(14)25/h5-8,24H,4,9-11H2,1-3H3,(H,19,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.64561 kcal/mol

Physical Properties
Molecular Weight: 358.422 g/mol	logS: -3.30319	SlogP: 1.36142	Reactive groups: 0

Topological Properties
Globularity: 0.117069	Sterimol/B1: 2.37624	Sterimol/B2: 2.55305	Sterimol/B3: 5.50593
Sterimol/B4: 11.9157	Sterimol/L: 16.141

Surface and Volume Properties
Accessible surface: 626.897	Positive charged surface: 478.305	Negative charged surface: 148.592	Volume: 345.375
Hydrophobic surface: 472.282	Hydrophilic surface: 154.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.