MMsINC Database Search


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MMsINC code: MMs00994345

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C1CN(CC(CCCC)CC)C(N)=C1c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C20H28N4O/c1-4-6-7-14(5-2)11-24-12-17(25)18(19(24)21)20-22-15-9-8-13(3)10-16(15)23-20/h8-10,14H,4-7,11-12,21H2,1-3H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2774 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -5.58187	SlogP: 3.59972	Reactive groups: 1

Topological Properties
Globularity: 0.037824	Sterimol/B1: 2.74869	Sterimol/B2: 3.64986	Sterimol/B3: 4.52878
Sterimol/B4: 5.97647	Sterimol/L: 20.6974

Surface and Volume Properties
Accessible surface: 647.483	Positive charged surface: 458.845	Negative charged surface: 188.637	Volume: 352
Hydrophobic surface: 481.868	Hydrophilic surface: 165.615

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

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Ions/Tautomers related molecules: no related molecules available.