MMsINC Database Search


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MMsINC code: MMs02144705

Type: Ionized
Formula: C₁₇H₂₂N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C[NH2+]Cc1ccccc1)C

InChI:

InChI=1/C17H21N5O3/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)10-13(23)9-18-8-12-6-4-3-5-7-12/h3-7,11,13,18,23H,8-10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.12714 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -1.99624	SlogP: 0.1822	Reactive groups: 0

Topological Properties
Globularity: 0.07543	Sterimol/B1: 2.44861	Sterimol/B2: 3.71733	Sterimol/B3: 5.33893
Sterimol/B4: 6.27206	Sterimol/L: 17.7153

Surface and Volume Properties
Accessible surface: 607.891	Positive charged surface: 457.586	Negative charged surface: 150.305	Volume: 330.25
Hydrophobic surface: 466.146	Hydrophilic surface: 141.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02144704
MAYBRIDGE-ZINC00164111